REMARK Name = BDB059480 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.477 -3.502 1.621 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.175 -2.322 1.452 0.00 0.00 +0.251 C ATOM 3 N LIG 1 -1.075 -1.314 1.738 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.723 -0.372 1.861 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.119 -1.866 0.954 0.00 0.00 +0.074 A ATOM 6 S LIG 1 2.413 -2.992 0.847 0.00 0.00 -0.088 S ATOM 7 C LIG 1 3.474 -1.818 0.244 0.00 0.00 -0.003 A ATOM 8 C LIG 1 4.903 -2.109 -0.081 0.00 0.00 +0.062 C ATOM 9 C LIG 1 5.448 -0.998 -0.990 0.00 0.00 +0.113 C ATOM 10 N LIG 1 5.065 0.345 -0.509 0.00 0.00 -0.293 N ATOM 11 C LIG 1 3.625 0.619 -0.431 0.00 0.00 +0.144 C ATOM 12 C LIG 1 5.884 1.464 -0.668 0.00 0.00 +0.247 C ATOM 13 O LIG 1 5.448 2.605 -0.800 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 2.890 -0.576 0.104 0.00 0.00 -0.019 A ATOM 15 C LIG 1 1.518 -0.613 0.515 0.00 0.00 +0.026 A BRANCH 12 16 ATOM 16 C LIG 1 7.354 1.284 -0.643 0.00 0.00 +0.037 A ATOM 17 C LIG 1 7.968 0.567 0.391 0.00 0.00 +0.014 A ATOM 18 C LIG 1 9.358 0.433 0.412 0.00 0.00 +0.016 A ATOM 19 C LIG 1 10.125 1.031 -0.589 0.00 0.00 +0.018 A ATOM 20 BR LIG 1 12.006 0.850 -0.558 0.00 0.00 -0.050 Br ATOM 21 C LIG 1 9.518 1.768 -1.607 0.00 0.00 +0.016 A ATOM 22 C LIG 1 8.129 1.902 -1.631 0.00 0.00 +0.014 A ENDBRANCH 12 16 ENDBRANCH 2 5 BRANCH 3 23 ATOM 23 C LIG 1 -2.325 -1.587 2.426 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 -3.323 -0.435 2.263 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 -2.677 0.803 2.608 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -3.237 1.492 2.192 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -3.869 -0.332 0.821 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 -4.728 0.865 0.647 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -4.976 1.131 -0.787 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -6.255 0.540 -1.327 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -7.417 0.680 -0.549 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -8.648 0.237 -1.033 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -8.718 -0.365 -2.289 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.565 -0.514 -3.063 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.249 1.327 0.799 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -6.335 -0.056 -2.588 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -5.973 0.766 1.451 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 7